N-[(4-fluorophenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;chloride

C28H32ClFN2O3S — CID 87462667

About N-[(4-fluorophenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;chloride

N-[(4-fluorophenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;chloride (PubChem CID 87462667) has the molecular formula C28H32ClFN2O3S and a molecular weight of 531.09 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;chloride.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;chloride
• PubChem CID: 87462667
• Molecular Formula: C28H32ClFN2O3S
• Molecular Weight: 531.09 g/mol
• Exact Mass: 530.18
• IUPAC Name: N-[(4-fluorophenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;chloride
• SMILES: CC(=O)OC1C[N+]2(CC(=O)c3cccs3)CCC1CC2.Fc1ccc(CNc2ccccc2)cc1.[Cl-]
• InChI: InChI=1S/C15H20NO3S.C13H12FN.ClH/c1-11(17)19-14-10-16(6-4-12(14)5-7-16)9-13(18)15-3-2-8-20-15;14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13;/h2-3,8,12,14H,4-7,9-10H2,1H3;1-9,15H,10H2;1H/q+1;;/p-1
• InChIKey: LKPJNBYLGBEKJX-UHFFFAOYSA-M
• XLogP: 2.54
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.09
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;chloride?

The IUPAC name of N-[(4-fluorophenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;chloride (CID 87462667) is N-[(4-fluorophenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;chloride.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;chloride?

The canonical SMILES for N-[(4-fluorophenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;chloride is CC(=O)OC1C[N+]2(CC(=O)c3cccs3)CCC1CC2.Fc1ccc(CNc2ccccc2)cc1.[Cl-].

What is the InChIKey of N-[(4-fluorophenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;chloride?

The InChIKey is LKPJNBYLGBEKJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20NO3S.C13H12FN.ClH/c1-11(17)19-14-10-16(6-4-12(14)5-7-16)9-13(18)15-3-2-8-20-15;14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13;/h2-3,8,12,14H,4-7,9-10H2,1H3;1-9,15H,10H2;1H/q+1;;/p-1.

What are the key properties of N-[(4-fluorophenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;chloride?

N-[(4-fluorophenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;chloride has a molecular weight of 531.09 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;chloride is sourced from PubChem (CID 87462667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).